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Regioselective C(sp2)–H halogenation of pyrazolo[1,5-a]pyrimidines facilitated by hypervalent iodine(III) under aqueous and ambient conditions

RSC Adv., 2024, 14,13095-13099
DOI: 10.1039/D4RA02090A, Paper
Open Access
Abhinay S. Chillal, Rajesh T. Bhawale, Umesh A. Kshirsagar
An efficient and mild approach has been developed for the regio-selective direct C3 halogenation of pyrazolo[1,5-a]pyrimidines employing readily available potassium halide salts and a hypervalent iodine(III) reagent at ambient temperature.
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Self-supplying Cu2+ and H2O2 synergistically enhancing disulfiram-mediated melanoma chemotherapy

RSC Adv., 2024, 14,13180-13189
DOI: 10.1039/D4RA01075B, Paper
Open Access
Yingqian Gao, Xiaojun Cai, Weijuan Zou, Xiuzhen Tang, Lixian Jiang, Junnian Hao, Yuanyi Zheng, Xinhua Ye, Tao Ying, Ao Li
Disulfiram (DSF) can target and kill cancer cells by disrupting cellular degradation of extruded proteins and has therefore received particular attention for its tumor chemotherapeutic potential.
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A surface-independent bioglue using photo-crosslinkable benzophenone moiety

RSC Adv., 2024, 14,12966-12976
DOI: 10.1039/D4RA01866D, Paper
Open Access
Yue Shi, Xuelian Tao, Ping Du, Paul Pasic, Lars Esser, Hsien-Yeh Chen, Helmut Thissen, Peng-Yuan Wang
The UV-crosslinkable benzophenone (BP) “bio-glue” efficiently crosslinks with various surfaces and biomolecules. The beauty of this bio-glue lies in its simplicity and broad applicability, requiring no sophisticated equipment or reaction conditions.
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Expression of concern: Facile route to synthesize Fe3O4@acacia–SO3H nanocomposite as a heterogeneous magnetic system for catalytic applications

RSC Adv., 2024, 14,13016-13016
DOI: 10.1039/D4RA90043J, Expression of Concern
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Reza Taheri-Ledari, Mir Saeed Esmaeili, Zahra Varzi, Reza Eivazzadeh-Keihan, Ali Maleki, Ahmed Esmail Shalan
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Grind, shine and detect: mechanochemical synthesis of AIE-active polyaromatic amide and its application as molecular receptor of monovalent anions or nucleotides

RSC Adv., 2024, 14,13227-13236
DOI: 10.1039/D4RA02129K, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Jakub S. Cyniak, Artur Kasprzak
The mechanochemical synthesis of AIE-active amide, as well as the application of the title compound as molecular receptor of monovalent anions and nucleotides, are described.
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Quinazolines and thiazolidine-2,4-dions as SARS-CoV-2 inhibitors: repurposing, in silico molecular docking and dynamics simulation

RSC Adv., 2024, 14,13237-13250
DOI: 10.1039/D4RA02029D, Paper
Open Access
Sanadelaslam S. A. El-Hddad, Mohamed H. Sobhy, Ahmed El-morsy, Nabil A. Shoman, Khaled El-Adl
This paper presents an extensive analysis of COVID-19 with a specific focus on VEGFR-2 inhibitors as potential treatments.
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Formation of H-bonding networks in the solid state structure of a trinuclear cobalt(III/II/III) complex with N2O2 donor Schiff base ligand and glutaric acid as bridging co-ligand: synthesis, structure and DFT study

RSC Adv., 2024, 14,13200-13208
DOI: 10.1039/D3RA07697K, Paper
Open Access
Sovana Maity, Sudip Bhunia, Michael G. B. Drew, Rosa M. Gomila, Antonio Frontera, Shouvik Chattopadhyay
Formation of hydrogen bonding network in a trinuclear linear mixed-valence centrosymmetric cobalt(III)–cobalt(II)–cobalt(III) complex has been analyzed using DFT calculations.
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Dispersive micro solid phase extraction of glibenclamide from plasma, urine, and wastewater using a magnetic molecularly imprinted polymer followed by its determination by a high-performance liquid chromatography-photodiode array detector

RSC Adv., 2024, 14,13168-13179
DOI: 10.1039/D4RA00452C, Paper
Open Access
Najmeh Sabbaghi, Shayessteh Dadfarnia, Ali Mohammad Haji Shabani, Majid Farsadrooh
The present study describes the development of a simple and selective analytical method for dispersive micro solid phase extraction and determination of glibenclamide (GLB) using magnetic molecularly imprinted polymer (MMIP) as a sorbent.
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1D hollow tubular/2D nanosheet hybrid dimensional porous carbon prepared by one-step carbonization using natural minerals as templates for supercapacitors

RSC Adv., 2024, 14,13190-13199
DOI: 10.1039/D4RA01873G, Paper
Open Access
Fangfang Liu, Chao Zhang, Weiwei Huang, Lei Chen, Yuanshuang Wang, Jinan Niu, Xiuyun Chuan
1D hollow tubular/2D nanosheet hybrid dimensional porous carbon was synthesized through one-step carbonization using 1D fibrous brucite and 2D layered magnesium carbonate hydroxide as templates.
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A multi-channel microfluidic platform based on human flavin-containing monooxygenase 3 for personalised medicine

RSC Adv., 2024, 14,13209-13217
DOI: 10.1039/D4RA01516A, Paper
Open Access
Melissa De Angelis, Silvia Schobesberger, Florian Selinger, Viktor Laurin Sedlmayr, Martin Frauenlob, Orsola Corcione, Shiman Dong, Gianfranco Gilardi, Peter Ertl, Sheila J. Sadeghi
A microfluidic platform with immobilized human flavin-containing monooxygenase for high-throughput screening of drugs with relevance to personalised medicine.
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Bishydrazone ligand and its Zn-complex: synthesis, characterization and estimation of scalability inhibition mitigation effectiveness for API 5L X70 carbon steel in 3.5% NaCl solutions

RSC Adv., 2024, 14,13258-13276
DOI: 10.1039/D4RA00404C, Paper
Open Access
Ola. A. El-Gammal, Dina A. Saad, Marwa N. El-Nahass, Kamal Shalabi, Yasser M. Abdallah
Zn-complex: characterization and estimation of scalability inhibition mitigation effectiveness for API 5L X70 carbon steel in 3.5% NaCl solutions.
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Unexpected reversal of reactivity in organic functionalities when immobilized together in a metal–organic framework (MOF)

Mol. Syst. Des. Eng., 2024, Advance Article
DOI: 10.1039/D3ME00185G, Communication
Pricilla Matseketsa, Donovan Mafukidze, Lahiru Pothupitiya, Udo P. Otuonye, Yasemin Çimen Mutlu, Boris B. Averkiev, Tendai Gadzikwa
The reactivity of hydroxyl-bearing MOF linkers with isocyanates is influenced by their mutual confinement with amine-bearing linkers within the pores of the framework.
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Application of automated network generation for retrosynthetic planning of potential corrosion inhibitors

Mol. Syst. Des. Eng., 2024, 9,352-371
DOI: 10.1039/D3ME00162H, Paper
Lauren M. Lopez, Quan Zhang, Orion Dollar, Jim Pfaendtner, Brent H. Shanks, Linda J. Broadbelt
This work uses automated network generation, specifically the Python-based tool Pickaxe, for retrosynthetic planning towards making potential corrosion inhibitors from a pool of candidate bioprivileged molecules.
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On the use of modelling antagonistic enzymes to aid in temporal programming of pH and PVA–borate gelation

Mol. Syst. Des. Eng., 2024, 9,372-381
DOI: 10.1039/D3ME00138E, Paper
Open Access
Nadeem Bashir, Anna S. Leathard, Madeline McHugh, Imogen Hoffman, Fahima Shaon, Jorge A. Belgodere, Annette F. Taylor, John A. Pojman
A model was developed to help predict how enzymes can be used to temporally control the gelation of polyvinyl alcohol (PVA) with borate.
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Mesoporous degradable chitosan-based monoliths: synthesis and applications toward water purification

Mol. Syst. Des. Eng., 2024, 9,399-408
DOI: 10.1039/D3ME00180F, Paper
Jyoti Devi Katiyar, Subrata Chattopadhyay
A synthetic strategy is presented for the preparation of degradable chitosan based functional porous polymer monoliths with tunable surface area, which are capable to efficiently remove multiple pollutants from water.
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Designing biphenanthridine-based singlet fission materials using computational chemistry

Mol. Syst. Des. Eng., 2024, 9,423-435
DOI: 10.1039/D3ME00181D, Paper
Keighlynn A. Veilleux, Georg Schreckenbach, David E. Herbert
A systematic search for novel singlet fission materials based on the recently synthesized 6,6'-biphenanthridine (biphe) framework is reported, utilizing a straightforward computational approach.
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Two-state nanocomposite based on symmetric diblock copolymer and planar nanoparticles: mesoscopic simulation

Mol. Syst. Des. Eng., 2024, 9,409-422
DOI: 10.1039/D3ME00176H, Paper
Maxim Malyshev, Daria Guseva, Pavel Komarov
A method for controlling the distribution and orientation of 2D fillers in the copolymer matrix is presented.
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3-Perfluoroalkylated fluorescent coumarin dyes: rational molecular design and photophysical properties

Mol. Syst. Des. Eng., 2024, 9,332-344
DOI: 10.1039/D4ME00006D, Paper
Ayano Ikemura, Yukiko Karuo, Yuki Uehashi, Tomohiro Agou, Masahiro Ebihara, Yasuhiro Kubota, Toshiyasu Inuzuka, Masaaki Omote, Kazumasa Funabiki
The photochemical properties of a coumarin derivative with a promising electron-withdrawing fluoroalkyl group at the 3-position in solution and in the crystal were investigated in detail.
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Augmentation of inductive effects through short range intramolecular hydrogen bonds for the improvement of cooperativity of trimeric rosettes

Mol. Syst. Des. Eng., 2024, 9,345-351
DOI: 10.1039/D4ME00008K, Paper
Andre Nicolai Petelski, Tamara Bundrea, Nélida María Peruchena
Three key design elements improve the binding strength of trimeric rosettes: the direction of hydrogen bonds, the addition of groups with inductive effects, and the presence of ambifunctional intramolecular hydrogen bonds between the substituents.
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Effect of computationally designed fragment-based analogs on the RBD–ACE2 complex of the SARS-CoV-2 P.1 variant

Mol. Syst. Des. Eng., 2024, Advance Article
DOI: 10.1039/D3ME00193H, Paper
Surabhi Lata, Mohd. Akif
Modulation of the RBD–ACE2 complex formation and perturbation in their interface by the designed analogs.
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Tuning the photophysical properties of ESIPT active unsymmetrical azine dyes by the change in the substituent and solvent: TD-PBE0 and TD-CAM-B3LYP studies

Mol. Syst. Des. Eng., 2024, Advance Article
DOI: 10.1039/D4ME00039K, Paper
Hossein Roohi, Tahereh Pouryahya
The photophysical properties of the designed ESIPT active as well as donor–acceptor structured unsymmetrical azine dyes L1L5 were investigated at PBE0/6-31++G(d,p) and CAM-B3LYP/6-31++G(d,p) levels of theory in the gas phase and solvent media.
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Design and engineering of an artificial disulfide bond in human cytochrome c to regulate the protein structure and function

Mol. Syst. Des. Eng., 2024, Advance Article
DOI: 10.1039/D3ME00196B, Paper
Yan-Yan Li, Yu Feng, Lu Yu, Shuang-Shuang Long, Shu-Qin Gao, Ying-Wu Lin
An artificial disulfide bond was rationally constructed in human cytochrome c (hCyt c) via double mutations (A51C/G77C), which weakened the coordination of Met80 to the heme iron and enhanced the peroxidase activity of hCyt c.
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Hard carbon derived from Physalis alkekengi L. husks as a stable anode for sodium-ion batteries

Mol. Syst. Des. Eng., 2024, Advance Article
DOI: 10.1039/D4ME00007B, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Liying Liu, Henry R. Tinker, Yusheng Wu, Jiaqi Lv, Laishi Li, Yingjiao Fang, Yuhan Wu, Yang Xu
Physalis alkekengi L. husk-derived hard carbon is firstly investigated as the anode of sodium-ion batteries and demonstrates the great possibility of practical application.
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Biobased copoly(acetal-triazole)s with tunable degradable properties

Mol. Syst. Des. Eng., 2024, Advance Article
DOI: 10.1039/D4ME00005F, Paper
Joseph C. Daniels, Guery Saenz, Colleen N. Scott
Enhanced degradation of acetal-containing polymers in environmental conditions.
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Infy rallies behind Padukone Academy




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Why girls drop out of higher education

A four-State study by CRY highlights the underlying causes and suggests some solutions




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Apples on the vine — for bountiful yield and income

Project Apple Unnati helps Uttarakhand farmers grow the fruit as a creeper




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A one-woman army that waged a battle for empathy

Alka Gujnal has ensured that destitute sex workers are treated with dignity




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Kanoh: A railway station that’s off the beaten track

Kanoh, on the world heritage site Kalka-Shimla Line in Himachal Pradesh, has no roads, only train tracks




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Countryside caretaker of the dainty demoiselle

Meet Sevaram, who has made it his life’s mission to care for the migrant visitors to a Rajasthan hamlet every year




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Diplomat, MD, RJ and sarpanch for a day!

Plan India nurtures girls into community leaders through a novel ‘takeover’




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How Shimla saves water, drop by drop

The administration and water friends or jal sakhis ensure that conservation steps are implemented




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Manipur shows the herbal way to health

Manipur’s rich plant wealth is a gift to mankind that needs to be nurtured with care, says biotech entrepreneur Rajkumar Kishor




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This one is an innovative ‘stitches to riches’ story

How quilting discarded clothes is being used to empower women




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Many tunnels, no water

Construction of tunnels to connect what will be the world’s tallest railway bridge in Jammu and Kashmir’s Reasi district has left scores of villages without water




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When care goes a long way

An intervention programme in Gujarat helps achieve safe motherhood




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Rejuvenating land through agro-forestry

Telangana cotton farmers take up mango plantation to diversify crops, check soil erosion




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Rural report card: Connectivity




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Back to the roots, literally

Going back to traditional foods could reduce malnutrition and promote livelihood options




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Solutions for sustainability




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Where apron strings secure freedom from society’s curbs

An NGO makes aprons innovative tools to educate the young on reproductive health




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Where technology yields not microchips but sun-dried chips

The Women’s Technology Park in Salem is turning rural women into entrepreneurs, through sustainable schemes




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Women at the wheel: Azad Foundation’s ‘by women, for women’ cab service is driving change




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‘Doc, you’re wanted online for consultation’

Telemedicine and IT-enabled healthcare systems are making distance treatment a reality in rural Rajasthan




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Meet Oinam, Imphal’s only woman commercial driver

Her life is a drive off the beaten track, and it has not been easy




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To heal them, open their doors and bring them back to society

Those who have recovered from mental illness need to be mainstreamed




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Creativity in a ‘nut’shell

A fascinating tale of how the humble coconut became a govt school teacher’s artistic calling




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Busy hands help fight the pandemic

SHGs and prisoners in Himachal Pradesh are stitching masks/PPEs, and making sanitisers




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On the margins, but the frequency is right

Though unrecognised, community radio is playing a key role in spreading awareness about Covid-19




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Not a day’s medicine missed

How Project Ahana reached out to the HIV-positive community during the lockdown